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Information card for entry 2236667
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| Coordinates | 2236667.cif |
|---|---|
| Structure factors | 2236667.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | pyrazine |
|---|---|
| Chemical name | 2-Ethyl-3,5,6-triphenylpyrazine |
| Formula | C24 H20 N2 |
| Calculated formula | C24 H20 N2 |
| SMILES | CCc1nc(c2ccccc2)c(nc1c1ccccc1)c1ccccc1 |
| Title of publication | 2-Ethyl-3,5,6-triphenylpyrazine |
| Authors of publication | Anuradha, N.; Thiruvalluvar, A.; Chitra, S.; Devanathan, D.; Butcher, R. J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o3003 |
| a | 9.2327 ± 0.0009 Å |
| b | 9.8708 ± 0.0011 Å |
| c | 10.6787 ± 0.0014 Å |
| α | 79.604 ± 0.01° |
| β | 70.351 ± 0.011° |
| γ | 87.848 ± 0.008° |
| Cell volume | 901.2 ± 0.19 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0807 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.1757 |
| Weighted residual factors for all reflections included in the refinement | 0.1981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236667.cif 2236667.hkl |
| 181288 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/66. |
2236667.cif 2236667.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236667.cif 2236667.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236667.cif 2236667.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236667.cif 2236667.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236667.cif 2236667.hkl |
| 70262 | 2012-12-21 | cif/ Adding structures of 2236667 via cif-deposit CGI script. |
2236667.cif |
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Users of the data should acknowledge the original authors of the
structural data.